methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate

C25H29N3O3 — CID 110236693

IUPACmethyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(NCc2cc3cc(C(C)C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-16(2)17-6-11-22-18(13-17)14-19(24(29)27-22)15-26-20-7-9-21(10-8-20)28-12-4-5-23(28)25(30)31-3/h6-11,13-14,16,23,26H,4-5,12,15H2,1-3H3,(H,27,29)
InChIKeyAQJULZGOLAGUMQ-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.41
Rot. Bonds6

About methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate

methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate (PubChem CID 110236693) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate
PubChem CID110236693
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namemethyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(NCc2cc3cc(C(C)C)ccc3[nH]c2=O)cc1
InChIInChI=1S/C25H29N3O3/c1-16(2)17-6-11-22-18(13-17)14-19(24(29)27-22)15-26-20-7-9-21(10-8-20)28-12-4-5-23(28)25(30)31-3/h6-11,13-14,16,23,26H,4-5,12,15H2,1-3H3,(H,27,29)
InChIKeyAQJULZGOLAGUMQ-UHFFFAOYSA-N
XLogP4.41
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate (CID 110236693) is methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccc(NCc2cc3cc(C(C)C)ccc3[nH]c2=O)cc1.
What is the InChIKey of methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate?
The InChIKey is AQJULZGOLAGUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)17-6-11-22-18(13-17)14-19(24(29)27-22)15-26-20-7-9-21(10-8-20)28-12-4-5-23(28)25(30)31-3/h6-11,13-14,16,23,26H,4-5,12,15H2,1-3H3,(H,27,29).
What are the key properties of methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate?
methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[(2-oxo-6-propan-2-yl-1H-quinolin-3-yl)methylamino]phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 110236693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).